6-ethyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 168630
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(c2ccncc2)c([nH]c(=O)c(c1)C#N)CC
• Canonical SMILES: CCc1[nH]c(=O)c(cc1c1ccncc1)C#N
• InChI: InChI=1S/C13H11N3O/c1-2-12-11(9-3-5-15-6-4-9)7-10(8-14)13(17)16-12/h3-7H,2H2,1H3,(H,16,17)
• InChIKey: RWYYNPUQZIPKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-ethyl-2-oxo-5-(pyridin-4-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-Ethyl-1,6-dihydro-6-oxo-[3,4'-bipyridine]-5-carbonitrile; 2-Ethyl Milrinone

Database IDs

• CAS Number: 78504-63-9
• PubChem SID: 162262762
• PubChem CID: 12873360

CALCULATED PROPERTIES

• Acid pKa: 7.5079446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77589977
• LogD (pH = 7.4): 0.63682485
• Log P: 0.85154176
• Molar Refractivity: 65.6621 cm^3
• Polarizability: 24.069067 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E923800

A 2-ethyl substituted Milrinone (M344680). A Milrinone (M344680) and Amrinone (A635000) analogue used as an cardiotonic agent.

REFERENCES

• Robertson, D.W., et al.: J. Med. Chem., 29, 635 (1986)